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Context <p>Inspired by tetracyclic nitropyrazole-based stable and potential energetic materials, we designed two new C-C and C-N-linked tetrazole-pyrazole-based energetic molecules, with acceptable detonation performance and moderate sensitivity. The heat of formation and performance parameters were analyzed by density functional theory, and the calculations demonstrate that both compounds have a high positive heat of formation (&gt; 930&#xa0;kJ/mol). The designed compounds, A1 (density: 1.79&#xa0;g/cm<sup>3</sup>, detonation velocity: 7.95&#xa0;km/s, pressure: 25.30 GPa, impact sensitivity: 35&#xa0;J) and A2 (density: 1.87&#xa0;g/cm<sup>3</sup>, detonation velocity: 8.83&#xa0;km/s, pressure: 33.31 GPa, impact sensitivity: 21&#xa0;J), exhibit moderate to high detonation performance and low sensitivity to impact stimuli. Further, the analysis of bond strength and Mayer bond order of the C-NO<sub>2</sub> bond and charge on -NO<sub>2</sub> groups suggests the stability of the C-NO<sub>2</sub> bond in designed compounds in comparison with reported tetracyclic energetic compounds. These findings demonstrate that the combination of bistetrazole with nitropyrazole and dinitropyrazole rings holds high potential for developing new high-performing and less sensitive energetic materials.</p> Methods <p>The optimization and energy calculations of designed tetracyclic compounds were carried out at the B3LYP/6-311G(d,p) level of theory, utilizing the Gaussian 09 software package. The molecular surface properties were analysed using Multiwfn. The EXPLO5 (V7.01.01) thermochemical code was used to predict the detonation properties.</p> Graphical abstract <p></p>

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Molecular design and theoretical assessment of high-energy tetrazole–nitropyrazole compounds: balancing performance and safety with tetracyclic framework

  • 期刊论文

  • 发表日期：

    2026年1月21日

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  • Sagrika Kashyap,
  • Kalpana Sharma,
  • Renu Rani,
  • Vikas D. Ghule,
  • Srinivas Dharavath

摘要

Context

Inspired by tetracyclic nitropyrazole-based stable and potential energetic materials, we designed two new C-C and C-N-linked tetrazole-pyrazole-based energetic molecules, with acceptable detonation performance and moderate sensitivity. The heat of formation and performance parameters were analyzed by density functional theory, and the calculations demonstrate that both compounds have a high positive heat of formation (> 930 kJ/mol). The designed compounds, A1 (density: 1.79 g/cm3, detonation velocity: 7.95 km/s, pressure: 25.30 GPa, impact sensitivity: 35 J) and A2 (density: 1.87 g/cm3, detonation velocity: 8.83 km/s, pressure: 33.31 GPa, impact sensitivity: 21 J), exhibit moderate to high detonation performance and low sensitivity to impact stimuli. Further, the analysis of bond strength and Mayer bond order of the C-NO2 bond and charge on -NO2 groups suggests the stability of the C-NO2 bond in designed compounds in comparison with reported tetracyclic energetic compounds. These findings demonstrate that the combination of bistetrazole with nitropyrazole and dinitropyrazole rings holds high potential for developing new high-performing and less sensitive energetic materials.

Methods

The optimization and energy calculations of designed tetracyclic compounds were carried out at the B3LYP/6-311G(d,p) level of theory, utilizing the Gaussian 09 software package. The molecular surface properties were analysed using Multiwfn. The EXPLO5 (V7.01.01) thermochemical code was used to predict the detonation properties.

Graphical abstract